Silicon dioxide

Silicon dioxide supercells (40 × 40 × 40 Å) across the amorphous → nanocrystalline axis, relaxed with the FIRE spring network.

Final FIRE structures

Energy across regimes

MACE-MP0 single-point energy of each FIRE-relaxed structure — directly comparable to the MACE refinement ladder.

Silicon dioxide FIRE structures scored with MACE

Summary

regime

atoms

orient accepts

bond σ (Å)

MACE SP (eV/atom)

Liquid

4866

0

0.133

-6.559

Amorphous

4866

62

0.073

-7.205

SRO

4866

48

0.067

-7.268

MRO

4866

23

0.064

-7.301

LRO

4866

12

0.057

-7.397

Nanocrystalline

4866

7

0.058

-7.416

Per-regime pages